Theoretical Investigation of the Adsorption and C-C bond Scission of CCH3 on the (111) and (100) Surfaces of Pd: Comparison with Pt
- Theoretical Investigation of the Adsorption and C-C bond Scission of CCH3 on the (111) and (100) Surfaces of Pd: Comparison with Pt
- 김석기; 신정호; 문상흡; 김재훈; 이승철
- CCH3 adsorption; Pd surface; electronic structure; first principles calculation; density of states
- Issue Date
- The Journal of Physical Chemistry C
- VOL 117, 18131-18138
- Understanding the mechanism of C−C bond cleavage on the surface of a
catalyst is central to the optimization of several reactions in the petrochemical industry.
In this study, first-principles density functional theory calculations were performed to
examine the adsorption properties, electronic structures, and energies of C−C bond
scission in ethylidyne (CCH3) adsorbed on the (111) and (100) surfaces of Pd, and the
results were compared with those of Pt. On the basis of the analyses of the electron
density of states (DOS), partial charge density, and wave functions, it appears that on the
adsorption of C−C, two types of bonding orbitals, namely, σC−C and πC−C, are formed.
On both the low-index surfaces of Pd, the perpendicular adsorption of CCH3 was found
to be the most stable configuration. Compared with the adsorption on the Pd(111)
surface, the adsorption on the Pd(100) surface was less stable. On the contrary, the
adsorption energies on the (111) and (100) surfaces of Pt were almost the same.
Nevertheless, in both Pd and Pt, the C−C bond scission energy on the (111) surface was
higher than that on the (100) surface because the hybridization of atomic carbon was more stable.
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